Re: m0 models
Hi, Sorry about the late response, I've been incredibly busy lately. Please see below for some comments: Rex of around 10^-18 (=nearly zero) sigma_ex = Rex / omega**2 I extract Rex with the following command, I guess this is then the already field-corrected value? value.write( param = 'rex', file = 'example/rex.txt') This is clearly a bug! For example on an 800, you should multiply 1e-18 with the value of ~2.6e17. Could you file a bug report for this? A value of 1e-18 should give a significant, yet low, Rex value of 0.15-0.3 rad.s^-1. I'm not sure what kind of data / dump would be helpful as an attachment. I'm also not sure if this is really a bug? I'll have to think about this one. In the documentation for the value.set user function (http://www.nmr-relax.com/manual/value_set.html) it says that you need to input the Rex value as the field strength independent value, so you need to scale with: value = rex / (2.0 * pi * frequency) ** 2 The value.read user function also says this (http://www.nmr-relax.com/manual/value_read.html). So maybe it makes sense that if the field strength independent value is input, then this value should also be output. But the grace.write user function scales to the first spectrometer frequency. This is confusing and I don't know a solution yet. Maybe I just need to add a description of the field strength independent Rex value to the value.write user function documentation (and value.display). Do you have any ideas? chi^2 and AIC values do not converge but differ by only a factor of 10^10 [in fact, the fluctuations are small, and in the range of approx 1e-10] from each other in the last ~20 rounds. How many rounds is it up to? If it runs infinitely, then maybe you have run into a chaotic system. Now that would be fascinating! Theoretically anyway, biologically it would be irrelevant. Hooray chaos! I finally killed it after 190 rounds. That poor workstation would have worked forever I guess. I'm guessing you mean 1e-10. Can you see which models are changing? Models are not changing at all. Link to a plot of assigned models over the iterations (every plot corresponds to a single residue, y axis corresponds to models 0-9): https://gna.org/support/download.php?file_id=17287 Can you find any chi2 or AIC values which match between the rounds? If you make a table of total parameter number, chi2, and AIC, can you see any patterns? Have a look for yourself: I can't see any patterns. Looks like random to me. Link to tab-seperated table of parameters: https://gna.org/support/download.php?file_id=17284 Link to plot of parameters over iterations: https://gna.org/support/download.php?file_id=17286 Link to plot of parameters over iterations, zoomed in: https://gna.org/support/download.php?file_id=17287 There are some clear patterns in the chi-squared value. However this is a bizarre problem! It looks like it's jumping around chaotically with the chi2 value and Rex value varying significantly above machine precision, but not significantly from a dynamics perspective. I don't know if this is caused by strangeness in the system you are studying or strangeness due to the CPU architecture + C library version + Python version + numpy version. You could look at these plots and judge where you think the changes are no longer significant, and then use the maximum iteration argument in the dauvergne_protocol auto-analysis to terminate early. However I don't think I've seen a problem which runs forever - that would just be theoretically weird. *sigh* You can say that again! Those are quite interesting plots. Though I'm not sure why m0 is selected so often. I've never seen such a phenomenon. Maybe you should come around for a visit, talk to Peter Schmieder, Hartmut Oschkinat and Phil Selenko and then you can crush my dreams of doing anything useful with our system. That would be fun. Lol, that might be an option. I was wondering if you had the latest Bruker pulse sequences for R1 and R2 from Wolfgang Bermel? They come with the latest topspin version, or you can just ask him about them. My old boss, Paul Gooley and I talked to him and got him to create sequences with single scan interleaving and temperature compensation blocks - both in the same experiment. I'm guessing that your pulse sequences are at this level anyway. I can only recommend switching to Sparky for this type of analysis. You can use Topspin to split up the file and create a set of 2D fids. These can then be used for processing in nmrPipe, if you like, and converted to Sparky format. I process with Topspin, (zero-fill for 8k, baseline correction, forward prediction, set the right nc_proc, etc etc), convert to ucsf with bruk2ucsf, corrected for the sfo1 with ucsfdata and imported the spectra one-by-one into Sparky. Then copied my reference peak list onto all single spectra and saved the resulting peak heights.
diffusion tensor
Dear relax community,
I am a new user that recently installed relax 2.2.2. After been playing around
with it I spot in the late stage of my final calculation the following message
in attach.
Does anybody has a clue or advice what could be wrong with it. I spot a similar
error in earlier relax versions (bug #12408) but I am not sure if it is the
same issue, apparently relax can't read/load my diffusion tensor.
Any help will be appreciated.
Many thanks,
Angelo
relax structure.create_diff_tensor_pdb(scale=1.8e-06, file='tensor.pdb',
dir='/home/final', force=True)
Exception raised in thread.
Traceback (most recent call last):
File /home/angelo/Software/relax-2.2.2/gui/analyses/execute.py, line 87, in
run
self.run_analysis()
File /home/angelo/Software/relax-2.2.2/gui/analyses/auto_model_free.py, line
808, in run_analysis
dauvergne_protocol.dAuvergne_protocol(pipe_name=self.data.pipe_name,
pipe_bundle=self.data.pipe_bundle, results_dir=self.data.save_dir,
diff_model=self.data.global_models, mf_models=self.data.mf_models,
local_tm_models=self.data.local_tm_models, grid_inc=self.data.inc,
diff_tensor_grid_inc=self.data.diff_tensor_grid_inc,
mc_sim_num=self.data.mc_sim_num, max_iter=self.data.max_iter,
conv_loop=self.data.conv_loop)
File /home/angelo/Software/relax-2.2.2/auto_analyses/dauvergne_protocol.py,
line 234, in __init__
self.execute()
File /home/angelo/Software/relax-2.2.2/auto_analyses/dauvergne_protocol.py,
line 745, in execute
self.write_results()
File /home/angelo/Software/relax-2.2.2/auto_analyses/dauvergne_protocol.py,
line 937, in write_results
self.interpreter.structure.create_diff_tensor_pdb(file=tensor.pdb, dir=dir,
force=True)
File /home/angelo/Software/relax-2.2.2/prompt/uf_objects.py, line 219, in
__call__
self._backend(*new_args, **uf_kargs)
File /home/angelo/Software/relax-2.2.2/generic_fns/structure/geometric.py,
line 449, in create_diff_tensor_pdb
raise RelaxNoTensorError('diffusion')
RelaxNoTensorError: RelaxError: No diffusion tensor data exists.___
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Re: diffusion tensor
Hi Angelo,
Welcome to the relax mailing lists! The problem you are seeing is a
clear bug. Would you be able to submit a bug report using the link
https://gna.org/bugs/?func=additemgroup=relax ? Thanks. Although
bug #12408 (https://gna.org/bugs/?12408) appears to be similar, this
is only because both cases use the special RelaxNoTensorError error
object. For the bug report, would you be able to include the output
of:
$ relax --info
Also if you could look at the logs and say which global diffusion
model was selected, that would be useful. And have you used a 3D
structure file for the analysis?
Note that this failure has occurred at the very end of the analysis.
The call to the structure.create_diff_tensor_pdb user function is the
very last thing that this model-free auto-analysis does (you can see
that here if you are interested,
http://www.nmr-relax.com/api/auto_analyses.dauvergne_protocol-pysrc.html#dAuvergne_protocol.execute).
Therefore this error is not too important for your analysis. It
would be good to have the bug report though so that I can come up with
a solution.
Cheers,
Edward
On 13 March 2013 13:43, Angelo Miguel Figueiredo
am.figueir...@fct.unl.pt wrote:
Dear relax community,
I am a new user that recently installed relax 2.2.2. After been playing
around with it I spot in the late stage of my final calculation the
following message in attach.
Does anybody has a clue or advice what could be wrong with it. I spot a
similar error in earlier relax versions (bug #12408) but I am not sure if it
is the same issue, apparently relax can't read/load my diffusion tensor.
Any help will be appreciated.
Many thanks,
Angelo
relax structure.create_diff_tensor_pdb(scale=1.8e-06, file='tensor.pdb',
dir='/home/final', force=True)
Exception raised in thread.
Traceback (most recent call last):
File /home/angelo/Software/relax-2.2.2/gui/analyses/execute.py, line 87,
in run
self.run_analysis()
File /home/angelo/Software/relax-2.2.2/gui/analyses/auto_model_free.py,
line 808, in run_analysis
dauvergne_protocol.dAuvergne_protocol(pipe_name=self.data.pipe_name,
pipe_bundle=self.data.pipe_bundle, results_dir=self.data.save_dir,
diff_model=self.data.global_models, mf_models=self.data.mf_models,
local_tm_models=self.data.local_tm_models, grid_inc=self.data.inc,
diff_tensor_grid_inc=self.data.diff_tensor_grid_inc,
mc_sim_num=self.data.mc_sim_num, max_iter=self.data.max_iter,
conv_loop=self.data.conv_loop)
File
/home/angelo/Software/relax-2.2.2/auto_analyses/dauvergne_protocol.py,
line 234, in __init__
self.execute()
File
/home/angelo/Software/relax-2.2.2/auto_analyses/dauvergne_protocol.py,
line 745, in execute
self.write_results()
File
/home/angelo/Software/relax-2.2.2/auto_analyses/dauvergne_protocol.py,
line 937, in write_results
self.interpreter.structure.create_diff_tensor_pdb(file=tensor.pdb,
dir=dir, force=True)
File /home/angelo/Software/relax-2.2.2/prompt/uf_objects.py, line 219, in
__call__
self._backend(*new_args, **uf_kargs)
File /home/angelo/Software/relax-2.2.2/generic_fns/structure/geometric.py,
line 449, in create_diff_tensor_pdb
raise RelaxNoTensorError('diffusion')
RelaxNoTensorError: RelaxError: No diffusion tensor data exists.
___
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___
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Re: diffusion tensor
Sorry once again. In fact relax has chosen the 'local_tm however I don't get
any diffusion tensor even selecting on the user function menu the
diffusion_tensor.display says:
RelaxError: No diffusion tensor data exists
I think this might be normal for the local_tm model once it assumes the
molecule doesn't diffuse as a globular protein and somehow none of the models
fits the data?!
However, this result is quite strange since my protein is quite spherical and
the inertia tensors are 1: 0.8: 0.7
Any ideas?
many thanks,
Angelo
On 13 Mar 2013, at 13:07, Edward d'Auvergne wrote:
Hi Angelo,
Welcome to the relax mailing lists! The problem you are seeing is a
clear bug. Would you be able to submit a bug report using the link
https://gna.org/bugs/?func=additemgroup=relax ? Thanks. Although
bug #12408 (https://gna.org/bugs/?12408) appears to be similar, this
is only because both cases use the special RelaxNoTensorError error
object. For the bug report, would you be able to include the output
of:
$ relax --info
Also if you could look at the logs and say which global diffusion
model was selected, that would be useful. And have you used a 3D
structure file for the analysis?
Note that this failure has occurred at the very end of the analysis.
The call to the structure.create_diff_tensor_pdb user function is the
very last thing that this model-free auto-analysis does (you can see
that here if you are interested,
http://www.nmr-relax.com/api/auto_analyses.dauvergne_protocol-pysrc.html#dAuvergne_protocol.execute).
Therefore this error is not too important for your analysis. It
would be good to have the bug report though so that I can come up with
a solution.
Cheers,
Edward
On 13 March 2013 13:43, Angelo Miguel Figueiredo
am.figueir...@fct.unl.pt wrote:
Dear relax community,
I am a new user that recently installed relax 2.2.2. After been playing
around with it I spot in the late stage of my final calculation the
following message in attach.
Does anybody has a clue or advice what could be wrong with it. I spot a
similar error in earlier relax versions (bug #12408) but I am not sure if it
is the same issue, apparently relax can't read/load my diffusion tensor.
Any help will be appreciated.
Many thanks,
Angelo
relax structure.create_diff_tensor_pdb(scale=1.8e-06, file='tensor.pdb',
dir='/home/final', force=True)
Exception raised in thread.
Traceback (most recent call last):
File /home/angelo/Software/relax-2.2.2/gui/analyses/execute.py, line 87,
in run
self.run_analysis()
File /home/angelo/Software/relax-2.2.2/gui/analyses/auto_model_free.py,
line 808, in run_analysis
dauvergne_protocol.dAuvergne_protocol(pipe_name=self.data.pipe_name,
pipe_bundle=self.data.pipe_bundle, results_dir=self.data.save_dir,
diff_model=self.data.global_models, mf_models=self.data.mf_models,
local_tm_models=self.data.local_tm_models, grid_inc=self.data.inc,
diff_tensor_grid_inc=self.data.diff_tensor_grid_inc,
mc_sim_num=self.data.mc_sim_num, max_iter=self.data.max_iter,
conv_loop=self.data.conv_loop)
File
/home/angelo/Software/relax-2.2.2/auto_analyses/dauvergne_protocol.py,
line 234, in __init__
self.execute()
File
/home/angelo/Software/relax-2.2.2/auto_analyses/dauvergne_protocol.py,
line 745, in execute
self.write_results()
File
/home/angelo/Software/relax-2.2.2/auto_analyses/dauvergne_protocol.py,
line 937, in write_results
self.interpreter.structure.create_diff_tensor_pdb(file=tensor.pdb,
dir=dir, force=True)
File /home/angelo/Software/relax-2.2.2/prompt/uf_objects.py, line 219, in
__call__
self._backend(*new_args, **uf_kargs)
File /home/angelo/Software/relax-2.2.2/generic_fns/structure/geometric.py,
line 449, in create_diff_tensor_pdb
raise RelaxNoTensorError('diffusion')
RelaxNoTensorError: RelaxError: No diffusion tensor data exists.
___
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reminder, or change your subscription options,
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___
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Model Free Analysis problem
---BeginMessage--- Hello, I have just spent some time trying to get relax2.2.3 working. I've a good set of data (R1,R2, NOE) at 600 and 800 MHz. Although it seems the data is imported OK, the model free runs do no work, in that there are no model assignments. I'm not able to execute relax and am getting the following error: Over-fit spin deselection: RelaxWarning: The spin '#NTN:1@N' has been deselected because of insufficient relaxation data, 3 or more data points are required. RelaxWarning: The spin '#NTN:1@17' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:1@18' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:1@19' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:2@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:2@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:3@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:3@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:4@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:5@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:6@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:7@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:8@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:9@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:10@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:10@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:11@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:12@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:13@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:14@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:15@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:16@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:17@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:18@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:19@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:20@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:20@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:21@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:22@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:23@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:24@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:25@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:26@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:26@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:27@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:27@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:28@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:28@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:29@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:29@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:30@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:31@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:32@N' has been deselected because of insufficient relaxation data, 3 or more data points are required. RelaxWarning: The spin '#NTN:32@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:33@H' has been deselected because of an absence of relaxation mechanisms.
Re: diffusion tensor
Hi, Have you tried Sebastien Morin's consistency testing analysis which is in relax (http://www.nmr-relax.com/manual/Consistency_testing.html)? This might tell you if there are problems with your relaxation data. I would assume that you have used proper per-experiment temperature calibration using MeOH/ethylene glycol and single-scan interleaving for temperature control: http://www.nmr-relax.com/manual/Temperature_control_calibration.html And that you have used the appropriate spectral processing and peak height extraction: http://www.nmr-relax.com/manual/From_spectra_peak_intensities_relaxation_rates.html These links are from the HTML version of the relax manual (http://www.nmr-relax.com/manual/index.html). Note that the error analysis is incredibly important - I always say that accuracy in the errors is just as important, or maybe even more important, than the data itself. If the errors are wrong, then the results from any type of modelling analysis will be meaningless (there are shelves in maths libraries dedicated to this large field of mathematics: http://en.wikipedia.org/wiki/Mathematical_model) . Assuming you have done all of this, then there could be other issues affecting the analysis. Did you collect all data on a single sample and, if not, did you make sure the protein concentration was identical in each sample? Partial dimerisation, even non-specific and at very low percentages, could significantly affect the analysis. Even more so if slightly different sample concentrations are used. Did you use all of the global diffusion models in the model-free analysis? Are the AIC values significantly different between the models? Also, did you use relax to calculate the R1 and R2 relaxation rates and the NOE? Note that almost no protein will tumble as a perfect sphere. You can see this with the inertia tensor, and almost no model-free analysis using today's methodology will select the spherical tensor. One part that you don't see, which is a very significant part of the diffusion tensor, is the water shell. This can have different thicknesses around your system depending upon surface hydrophobicity/hydrophilicity, the presence of charges, bound metals (even a loose attraction), and loop and other internal motions. So even a perfect mathematical sphere with different localised surface properties will not diffuse as a sphere. Anyway, I hope some of this information helps. Regards, Edward On 13 March 2013 17:31, Angelo Miguel Figueiredo am.figueir...@fct.unl.pt wrote: Sorry once again. In fact relax has chosen the 'local_tm however I don't get any diffusion tensor even selecting on the user function menu the diffusion_tensor.display says: RelaxError: No diffusion tensor data exists I think this might be normal for the local_tm model once it assumes the molecule doesn't diffuse as a globular protein and somehow none of the models fits the data?! However, this result is quite strange since my protein is quite spherical and the inertia tensors are 1: 0.8: 0.7 Any ideas? many thanks, Angelo On 13 Mar 2013, at 13:07, Edward d'Auvergne wrote: Hi Angelo, Welcome to the relax mailing lists! The problem you are seeing is a clear bug. Would you be able to submit a bug report using the link https://gna.org/bugs/?func=additemgroup=relax ? Thanks. Although bug #12408 (https://gna.org/bugs/?12408) appears to be similar, this is only because both cases use the special RelaxNoTensorError error object. For the bug report, would you be able to include the output of: $ relax --info Also if you could look at the logs and say which global diffusion model was selected, that would be useful. And have you used a 3D structure file for the analysis? Note that this failure has occurred at the very end of the analysis. The call to the structure.create_diff_tensor_pdb user function is the very last thing that this model-free auto-analysis does (you can see that here if you are interested, http://www.nmr-relax.com/api/auto_analyses.dauvergne_protocol-pysrc.html#dAuvergne_protocol.execute). Therefore this error is not too important for your analysis. It would be good to have the bug report though so that I can come up with a solution. Cheers, Edward On 13 March 2013 13:43, Angelo Miguel Figueiredo am.figueir...@fct.unl.pt wrote: Dear relax community, I am a new user that recently installed relax 2.2.2. After been playing around with it I spot in the late stage of my final calculation the following message in attach. Does anybody has a clue or advice what could be wrong with it. I spot a similar error in earlier relax versions (bug #12408) but I am not sure if it is the same issue, apparently relax can't read/load my diffusion tensor. Any help will be appreciated. Many thanks, Angelo relax structure.create_diff_tensor_pdb(scale=1.8e-06, file='tensor.pdb', dir='/home/final', force=True) Exception raised in thread. Traceback (most
Model Free Analysis problem
Hello, I have just spent some time trying to get relax2.2.3 working. I've a good set of data (R1,R2, NOE) at 600 and 800 MHz. Although it seems the data is imported OK, the model free runs do no work, in that there are no model assignments. I'm not able to execute relax and am getting the following error: Over-fit spin deselection: RelaxWarning: The spin '#NTN:1@N' has been deselected because of insufficient relaxation data, 3 or more data points are required. RelaxWarning: The spin '#NTN:1@17' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:1@18' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:1@19' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:2@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:2@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:3@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:3@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:4@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:5@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:6@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:7@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:8@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:9@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:10@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:10@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:11@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:12@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:13@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:14@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:15@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:16@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:17@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:18@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:19@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:20@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:20@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:21@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:22@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:23@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:24@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:25@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:26@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:26@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:27@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:27@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:28@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:28@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:29@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#NTN:29@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:30@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:31@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:32@N' has been deselected because of insufficient relaxation data, 3 or more data points are required. RelaxWarning: The spin '#NTN:32@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#NTN:33@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin
